18-tert-butyl-8-(4-tert-butyl-2-dibenzofuran-2-ylphenyl)-14-(4-tert-butylphenyl)-4-ethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

C58H55BN2OS — CID 176592820

About 18-tert-butyl-8-(4-tert-butyl-2-dibenzofuran-2-ylphenyl)-14-(4-tert-butylphenyl)-4-ethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

18-tert-butyl-8-(4-tert-butyl-2-dibenzofuran-2-ylphenyl)-14-(4-tert-butylphenyl)-4-ethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (PubChem CID 176592820) has the molecular formula C58H55BN2OS and a molecular weight of 838.97 g/mol. Its IUPAC name is 18-tert-butyl-8-(4-tert-butyl-2-dibenzofuran-2-ylphenyl)-14-(4-tert-butylphenyl)-4-ethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 18-tert-butyl-8-(4-tert-butyl-2-dibenzofuran-2-ylphenyl)-14-(4-tert-butylphenyl)-4-ethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• PubChem CID: 176592820
• Molecular Formula: C58H55BN2OS
• Molecular Weight: 838.97 g/mol
• Exact Mass: 838.41
• IUPAC Name: 18-tert-butyl-8-(4-tert-butyl-2-dibenzofuran-2-ylphenyl)-14-(4-tert-butylphenyl)-4-ethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• SMILES: CCc1ccc2c(c1)B1c3sc4ccc(C(C)(C)C)cc4c3N(c3ccc(C(C)(C)C)cc3)c3cccc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2oc3ccccc3c2c1
• InChI: InChI=1S/C58H55BN2OS/c1-11-35-19-27-47-45(31-35)59-53-48(60(40-25-21-37(22-26-40)56(2,3)4)54-44-34-39(58(8,9)10)24-30-52(44)63-55(54)59)16-14-17-49(53)61(47)46-28-23-38(57(5,6)7)33-42(46)36-20-29-51-43(32-36)41-15-12-13-18-50(41)62-51/h12-34H,11H2,1-10H3
• InChIKey: INMQAYKLRZODAY-UHFFFAOYSA-N
• XLogP: 15.01
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.97
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-8-(4-tert-butyl-2-dibenzofuran-2-ylphenyl)-14-(4-tert-butylphenyl)-4-ethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The IUPAC name of 18-tert-butyl-8-(4-tert-butyl-2-dibenzofuran-2-ylphenyl)-14-(4-tert-butylphenyl)-4-ethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (CID 176592820) is 18-tert-butyl-8-(4-tert-butyl-2-dibenzofuran-2-ylphenyl)-14-(4-tert-butylphenyl)-4-ethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

What is the SMILES notation for 18-tert-butyl-8-(4-tert-butyl-2-dibenzofuran-2-ylphenyl)-14-(4-tert-butylphenyl)-4-ethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The canonical SMILES for 18-tert-butyl-8-(4-tert-butyl-2-dibenzofuran-2-ylphenyl)-14-(4-tert-butylphenyl)-4-ethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is CCc1ccc2c(c1)B1c3sc4ccc(C(C)(C)C)cc4c3N(c3ccc(C(C)(C)C)cc3)c3cccc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2oc3ccccc3c2c1.

What is the InChIKey of 18-tert-butyl-8-(4-tert-butyl-2-dibenzofuran-2-ylphenyl)-14-(4-tert-butylphenyl)-4-ethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The InChIKey is INMQAYKLRZODAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55BN2OS/c1-11-35-19-27-47-45(31-35)59-53-48(60(40-25-21-37(22-26-40)56(2,3)4)54-44-34-39(58(8,9)10)24-30-52(44)63-55(54)59)16-14-17-49(53)61(47)46-28-23-38(57(5,6)7)33-42(46)36-20-29-51-43(32-36)41-15-12-13-18-50(41)62-51/h12-34H,11H2,1-10H3.

What are the key properties of 18-tert-butyl-8-(4-tert-butyl-2-dibenzofuran-2-ylphenyl)-14-(4-tert-butylphenyl)-4-ethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

18-tert-butyl-8-(4-tert-butyl-2-dibenzofuran-2-ylphenyl)-14-(4-tert-butylphenyl)-4-ethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene has a molecular weight of 838.97 g/mol, XLogP of 15.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-8-(4-tert-butyl-2-dibenzofuran-2-ylphenyl)-14-(4-tert-butylphenyl)-4-ethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is sourced from PubChem (CID 176592820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).